9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate

C50H91NO12 — CID 170176245

IUPAC9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate
SMILESCCCCCC(CCCCC)CC(=O)OCC(COC(=O)CCCCCCCC(=O)OCCCC)(COC(=O)CCCCCCCC(=O)OCCCC)COC(=O)CCCN(C)C
InChIInChI=1S/C50H91NO12/c1-7-11-21-28-43(29-22-12-8-2)38-49(57)63-42-50(41-62-48(56)34-27-35-51(5)6,39-60-46(54)32-25-19-15-17-23-30-44(52)58-36-13-9-3)40-61-47(55)33-26-20-16-18-24-31-45(53)59-37-14-10-4/h43H,7-42H2,1-6H3
InChIKeyGWEMMRLFAAYGHP-UHFFFAOYSA-N
MW898.27 g/mol
LogP10.80
Rot. Bonds44

About 9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate

9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate (PubChem CID 170176245) has the molecular formula C50H91NO12 and a molecular weight of 898.27 g/mol. Its IUPAC name is 9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate.

Molecular Properties

Compound Name9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate
PubChem CID170176245
Molecular FormulaC50H91NO12
Molecular Weight898.27 g/mol
Exact Mass897.65
IUPAC Name9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate
SMILESCCCCCC(CCCCC)CC(=O)OCC(COC(=O)CCCCCCCC(=O)OCCCC)(COC(=O)CCCCCCCC(=O)OCCCC)COC(=O)CCCN(C)C
InChIInChI=1S/C50H91NO12/c1-7-11-21-28-43(29-22-12-8-2)38-49(57)63-42-50(41-62-48(56)34-27-35-51(5)6,39-60-46(54)32-25-19-15-17-23-30-44(52)58-36-13-9-3)40-61-47(55)33-26-20-16-18-24-31-45(53)59-37-14-10-4/h43H,7-42H2,1-6H3
InChIKeyGWEMMRLFAAYGHP-UHFFFAOYSA-N
XLogP10.80
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.27
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
CID 170176272
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-3-(3-propyldecanoyloxy)-2-(3-propyldecanoyloxymethyl)propyl] 1-O-heptyl hexanedioate
CID 170176242
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 170176224
1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate
CID 170176390
6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 176788618
8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate
CID 170176403
5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
CID 170176446
[2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate
CID 170176318
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792

Frequently Asked Questions

What is the IUPAC name of 9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate?
The IUPAC name of 9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate (CID 170176245) is 9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate.
What is the SMILES notation for 9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate?
The canonical SMILES for 9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate is CCCCCC(CCCCC)CC(=O)OCC(COC(=O)CCCCCCCC(=O)OCCCC)(COC(=O)CCCCCCCC(=O)OCCCC)COC(=O)CCCN(C)C.
What is the InChIKey of 9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate?
The InChIKey is GWEMMRLFAAYGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H91NO12/c1-7-11-21-28-43(29-22-12-8-2)38-49(57)63-42-50(41-62-48(56)34-27-35-51(5)6,39-60-46(54)32-25-19-15-17-23-30-44(52)58-36-13-9-3)40-61-47(55)33-26-20-16-18-24-31-45(53)59-37-14-10-4/h43H,7-42H2,1-6H3.
What are the key properties of 9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate?
9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate has a molecular weight of 898.27 g/mol, XLogP of 10.80, 44 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate is sourced from PubChem (CID 170176245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).